methyl 3-amino-4-(pyrrolidin-1-yl)benzoate

• ChemBase ID: 123825
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: c1(N2CCCC2)c(cc(C(=O)OC)cc1)N
• Canonical SMILES: COC(=O)c1ccc(c(c1)N)N1CCCC1
• InChI: InChI=1S/C12H16N2O2/c1-16-12(15)9-4-5-11(10(13)8-9)14-6-2-3-7-14/h4-5,8H,2-3,6-7,13H2,1H3
• InChIKey: YUNBFGSIPUOKRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-(pyrrolidin-1-yl)benzoate
• IUPAC Traditional name: methyl 3-amino-4-(pyrrolidin-1-yl)benzoate
• Synonyms: methyl 3-amino-4-(pyrrolidin-1-yl)benzoate; methyl 3-amino-4-pyrrolidin-1-ylbenzoate

Database IDs

• MDL Number: MFCD09040427
• PubChem SID: 162218178
• PubChem CID: 15670372

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6604418
• LogD (pH = 7.4): 1.6616231
• Log P: 1.6616381
• Molar Refractivity: 64.7533 cm^3
• Polarizability: 23.667181 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.286

Product Information

• Purity: 95%